4-methoxyphenyl chloroformate

• ChemBase ID: 149523
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: COc1ccc(cc1)OC(=O)Cl
• Canonical SMILES: COc1ccc(cc1)OC(=O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-11-6-2-4-7(5-3-6)12-8(9)10/h2-5H,1H3
• InChIKey: CCFSGQKTSBIIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl chloroformate
• IUPAC Traditional name: 4-methoxyphenyl chloroformate
• Synonyms: 4-Methoxyphenyl chloroformate; 氯甲酸 4-甲氧基苯酯

Database IDs

• CAS Number: 7693-41-6
• MDL Number: MFCD00013258
• PubChem SID: 24859314; 162243688
• PubChem CID: 82128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4295623
• LogD (pH = 7.4): 2.4295623
• Log P: 2.4295623
• Molar Refractivity: 44.3666 cm^3
• Polarizability: 17.374804 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49 °C/0.27 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.255 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5254(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3277 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: ClCO2C6H4OCH3

DETAILS

Sigma Aldrich - 322393

Packaging
5, 25 g in glass bottle